Namespace dcg_sci_tool.reaction
Sub-modules
dcg_sci_tool.reaction.auto_neb_refinedcg_sci_tool.reaction.collect_pattern_filesdcg_sci_tool.reaction.construct_final_statedcg_sci_tool.reaction.detect_nearby_ads_for_deletiondcg_sci_tool.reaction.find_and_preprocess_inputdcg_sci_tool.reaction.find_and_preprocess_input_no_adsdcg_sci_tool.reaction.find_nearest_hollow_sitedcg_sci_tool.reaction.get_OC_bonded_metal_atomsdcg_sci_tool.reaction.get_dissociating_o2_sitedcg_sci_tool.reaction.get_hollowSite_Au_Disperationdcg_sci_tool.reaction.get_hollowSite_outer_neighborsdcg_sci_tool.reaction.get_local_minima_sides_of_peakdcg_sci_tool.reaction.get_oc_sides_outer_neighborsdcg_sci_tool.reaction.get_oxidation_hollow_site_infosdcg_sci_tool.reaction.get_reactants_ad_configdcg_sci_tool.reaction.get_reaction_local_atoms_listdcg_sci_tool.reaction.neb_post_processdcg_sci_tool.reaction.onekey_run_dissociation_IS_mindcg_sci_tool.reaction.onekey_run_neb_normaldcg_sci_tool.reaction.onekey_run_neb_zbldcg_sci_tool.reaction.parse_nebTraj_file_namedcg_sci_tool.reaction.run_each_neb_calculationdcg_sci_tool.reaction.run_initial_state_minimizationdcg_sci_tool.reaction.run_neb_calculation_normaldcg_sci_tool.reaction.run_neb_calculation_zbl